Information card for entry 4337192

Structure parameters

• Formula: C108 H160 B2 F8 N60 Ni9 O8
• Calculated formula: C108 H156 B2 F8 N60 Ni9 O8
• SMILES: [B](F)(F)(F)[F-].c1cccc2C(c3ccccc3)=[N]3O[Ni]456([NH2]CCC[NH]4CCC[NH2]5)[N](=N#N)[Ni]453([n]12)[n]1ccccc1C(c1ccccc1)=[N]4O[Ni]12([NH2]CCC[NH]1CCC[NH2]2)([N]5=N#N)N=N#[N][Ni]123([NH2]CCC[NH]1CCC[NH2]2)[N](=N#N)[Ni]124([n]5ccccc5C(c5ccccc5)=[N]1O3)[n]1ccccc1C(c1ccccc1)=[N]2O[Ni]12([NH2]CCC[NH]1CCC[NH2]2)([N]4=N#N)N=N#[N][Ni]123([NH2]CCC[NH]1CCC[NH2]2)[N](=N#N)[Ni]124([n]5ccccc5C(c5ccccc5)=[N]1O3)[n]1ccccc1C(c1ccccc1)=[N]2O[Ni]12([NH2]CCC[NH]1CCC[NH2]2)([N]4=N#N)N=N#[N]6.N(#N)=[N-].O.[B](F)(F)(F)[F-].O
• Title of publication: Anionic guests in prismatic cavities generated by enneanuclear nickel metallacycles.
• Authors of publication: Esteban, Jordi; Font-Bardia, Mercè; Escuer, Albert
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 1113 - 1121
• a: 17.918 ± 0.005 Å
• b: 17.918 ± 0.005 Å
• c: 73.01 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 20300 ± 10 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1914
• Weighted residual factors for all reflections included in the refinement: 0.2056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No